Journal of Molecular Liquids最新文献_第5页

Highly efficient mutual separation of Nd-Pr by the selective dissolution of Nd into an ionic liquid containing1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-4,6-octanedione 通过将Nd选择性溶解到含有1,1,1,2,2,3,3-七氟-7,7-二甲基-4,6-辛烷二酮的离子液体中，实现Nd- pr的高效相互分离

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-05-06 DOI: 10.1016/j.molliq.2025.127738

Anurag Ambonkar , Adeeti Satdive , Priya Goyal , Debarati Das , Dipita Karmakar , Arijit Sengupta , Prasanta K. Mohapatra

{"title":"Highly efficient mutual separation of Nd-Pr by the selective dissolution of Nd into an ionic liquid containing1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-4,6-octanedione","authors":"Anurag Ambonkar , Adeeti Satdive , Priya Goyal , Debarati Das , Dipita Karmakar , Arijit Sengupta , Prasanta K. Mohapatra","doi":"10.1016/j.molliq.2025.127738","DOIUrl":"10.1016/j.molliq.2025.127738","url":null,"abstract":"<div><div>The separation of Nd from Pr in the mixture is one of the challenging tasks. The present investigation exhibited the unprecedented mutual separation of Nd and Pr from the physical mixture of Nd<sub>2</sub>O<sub>3</sub> and Pr<sub>6</sub>O<sub>11</sub> by selective dissolution of Nd into an ionic liquid, 1-butyl-3-methylimidazolium bis (trifluoromethanesulfonyl) imide) ([C<sub>4</sub>mim]NTf<sub>2</sub>) phase containing 1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-4,6-octanedione (HFOD) for stabilizing Nd<sup>3+</sup> by enolate ion complexing in the ionic liquid phase. The water content of ionic liquid, the concentration of HFOD, and the frequency of stirring improved the extent of dissolution. However, Pr dissolution in measurable quantity showed detrimental effect in their mutual separation. The sintering of the precursors led to agglomeration of the particles obtaining bigger in size with low defect fraction thereby resulting in the reduction in the extent of dissolution due to the availability of lower surface area. The relative composition of Nd<sub>2</sub>O<sub>3</sub> and Pr<sub>6</sub>O<sub>11</sub> influenced the mutual separation as also observed for the total amount of solid required to be process with respect to the unit ionic liquid phase volume. The dissolution being exothermic, the extent of dissolution reduced at higher temperature thereby registering an impact on the mutual separation. The nature of the ionic liquid also influenced the dissolution characteristics with a trend in the mutual separation as [C<sub>4</sub>mim]NTf<sub>2</sub> < [C<sub>6</sub>mim]NTf<sub>2</sub> < [C<sub>8</sub>mim]NTf<sub>2</sub>.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"432 ","pages":"Article 127738"},"PeriodicalIF":5.3,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143927487","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Optimizing design for carbon nanotubes as gene delivery carriers: A computer study 碳纳米管作为基因传递载体的优化设计：计算机研究

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-05-05 DOI: 10.1016/j.molliq.2025.127731

Yezhuo Zhang , Zhun Zhang , Zhuo Li , Ye Li

{"title":"Optimizing design for carbon nanotubes as gene delivery carriers: A computer study","authors":"Yezhuo Zhang , Zhun Zhang , Zhuo Li , Ye Li","doi":"10.1016/j.molliq.2025.127731","DOIUrl":"10.1016/j.molliq.2025.127731","url":null,"abstract":"<div><div>Understanding the interaction mechanisms between carbon nanotubes (CNTs) and lipid membranes is crucial for advancing drug/gene delivery technologies. However, design principles for CNTs as drugs/genes with efficient transmembrane transport ability are still lacking. In this work, we used molecular dynamics (MD) simulations to systematically investigate the transmembrane mechanism for different properties of CNTs with varying aspect ratios, surface properties (including helical, striped, and hydrophobic modifications), single-walled carbon nanotubes (SWNTs), multi-walled carbon nanotubes (MWNTs) and the concentration of CNTs. Our results show that when either CNT length or diameter is smaller than the membrane thickness, they exhibit better membrane penetration and lower cytotoxicity. The initial angle of the CNT has little impact on its penetration ability. Surface modifications significantly affect the penetration process. Hydrophobic CNTs achieve the highest penetration efficiency, while striped modifications improve solubility and facilitate better membrane penetration compared to helical modifications. We also find that CNTs at higher concentrations tend to induce more significant cytotoxicity. Furthermore, loading genes inside CNT improves membrane penetration and reduces cytotoxicity, providing a safer and more efficient delivery method than outside loading. These findings highlight the importance of optimizing CNT properties such as aspect ratio, surface modification, and concentration to achieve safe and efficient transmembrane delivery, which guides the design of CNT for gene/drug delivery.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"432 ","pages":"Article 127731"},"PeriodicalIF":5.3,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143922533","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Investigation of the solubility of adipic acid in binary water-organic solvents H2O + (DMF, DMSO, and ACN) in the temperature range (T = 288.15 K to 313.15 K) 温度范围（T = 288.15 K ~ 313.15 K）下己二酸在二元水有机溶剂H2O + （DMF、DMSO、ACN）中的溶解度研究

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-05-05 DOI: 10.1016/j.molliq.2025.127692

Sintu Ganai , Bidhan Chandra Mahatha , Avishek Saha , Jit Chakraborty , Perwez Alam , Puspal Mukherjee , Habibur Shaikh , Deblina Mallick , Sanjay Roy

{"title":"Investigation of the solubility of adipic acid in binary water-organic solvents H2O + (DMF, DMSO, and ACN) in the temperature range (T = 288.15 K to 313.15 K)","authors":"Sintu Ganai , Bidhan Chandra Mahatha , Avishek Saha , Jit Chakraborty , Perwez Alam , Puspal Mukherjee , Habibur Shaikh , Deblina Mallick , Sanjay Roy","doi":"10.1016/j.molliq.2025.127692","DOIUrl":"10.1016/j.molliq.2025.127692","url":null,"abstract":"<div><div>In this paper, the solubility of adipic acid in aqueous solutions of dimethylformamide (DMF), dimethyl sulfoxide (DMSO), and acetonitrile (ACN) was studied at various concentrations of organic co-solvent in the temperature range <em>T</em> = 288.15 K–313.15 K. Based on the obtained data, the thermodynamic parameters of adipic acid dissolution (enthalpy, entropy, and Gibbs energy) in these mixed solvents were calculated. It was found that the solubility gradually rises with an increasing weight percentage of the cosolvents DMF and DMSO; on the other hand, in case of ACN, the solubility is increased up to 60 wt% and after which it decreases with further increases ACN concentration. The solubility increases with temperature at particular concentration for any co-solvent system. The decreasing <span><math><mrow><mi>Δ</mi><msubsup><mi>G</mi><mrow><mi>t</mi><mo>,</mo><mi>c</mi><mi>h</mi></mrow><mn>0</mn></msubsup><mfenced><mrow><mi>i</mi></mrow></mfenced></mrow></math></span> values for both DMF and DMSO were observed, whereas a positive increment for ACN, was observed starting around 50 wt% ACN. The solubility trends largely depend on the stability of adipic acid and the various short-range noncovalent interactions, such as solute–solvent and solvent–solvent interactions. The structural behaviour of adipic acid in various solvents was analysed using Density Functional Theory (DFT) to understand solubility influences based on molecular interactions. The study provides insights into the factors governing the solubility behaviour of adipic acid in diverse environments, specifically the molecular interactions and energetics of solute transfer between aqueous and organic phases.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"432 ","pages":"Article 127692"},"PeriodicalIF":5.3,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143937403","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Absorption characteristics of ammonia by ImFSA-based low melting mixtures: Experimental study and computational analysis 基于imfsa的低熔点混合物对氨的吸收特性：实验研究与计算分析

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-05-05 DOI: 10.1016/j.molliq.2025.127735

Yu Cao, Mei Zhang, Xiaojun Bao, Dongshun Deng

{"title":"Absorption characteristics of ammonia by ImFSA-based low melting mixtures: Experimental study and computational analysis","authors":"Yu Cao, Mei Zhang, Xiaojun Bao, Dongshun Deng","doi":"10.1016/j.molliq.2025.127735","DOIUrl":"10.1016/j.molliq.2025.127735","url":null,"abstract":"<div><div>Ammonia (NH<sub>3</sub>) is a versatile raw material. The efficient capture and separation of NH<sub>3</sub> is vital for green chemistry improvement. In this study, imidazolium bis(fluorosulfonyl)imide salt (ImFSA) with properties favorable for NH<sub>3</sub> absorption was designed as hydrogen bond acceptor (HBA) and further mixed with various hydrogen bond donors (HBDs) to form low melting mixtures (LMMs) for the effective capture of NH<sub>3</sub>. The key physical properties of the LMMs were measured, and the influences of HBD types, molar compositions, and temperature on NH<sub>3</sub> absorption performance were experimentally evaluated. Results showed that ImFSA primarily contributed to NH<sub>3</sub> capture, while HBDs provided good fluidity and operational stability for the LMMs. ImFSA-Triz (1:1) demonstrated impressive capacity of 0.2187 g NH<sub>3</sub>/g LMM at 303.15 K and 0.1 MPa, with less than 2 % capacity loss after five consecutive cycles. Spectroscopic analysis and theoretical calculations collectively revealed the molecular insights on NH<sub>3</sub> absorption mechanism, involving four steps: robust NH<sub>3</sub> capture by Im<sup>+</sup>, proton transfer, further binding of NH<sub>4</sub><sup>+</sup> to NH<sub>3</sub>, and VDW interactions stabilizing system.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"432 ","pages":"Article 127735"},"PeriodicalIF":5.3,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143922535","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Molecular dynamics simulation study on the adsorption characteristics and microstructures of pyridinium ionic liquids on the surface of carbon nanotubes 吡啶离子液体在碳纳米管表面吸附特性及微观结构的分子动力学模拟研究

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-05-05 DOI: 10.1016/j.molliq.2025.127733

Guanglai Zhu , Qingfu Liu , Zhicong Liu , Jianqiang Xu

{"title":"Molecular dynamics simulation study on the adsorption characteristics and microstructures of pyridinium ionic liquids on the surface of carbon nanotubes","authors":"Guanglai Zhu , Qingfu Liu , Zhicong Liu , Jianqiang Xu","doi":"10.1016/j.molliq.2025.127733","DOIUrl":"10.1016/j.molliq.2025.127733","url":null,"abstract":"<div><div>The unique tubular nanostructure of carbon nanotubes (CNTs) gives them excellent physicochemical properties, but the nature of easy agglomeration among CNTs limits their applications. CNTs modified by attaching ionic liquids (ILs) to the surface can improve their solubility. In this work, we used molecular dynamics simulations to study the adsorption characteristics of the pyridinium ILs with different lengths of alkyl chains, N-butylpyridinium tetrafluoroborate ([BPy][BF<sub>4</sub>]) and N-octylpyridinium tetrafluoroborate ([OPy][BF<sub>4</sub>]), on the surface of CNTs with different diameters. It was found that the ILs adsorbed on the surface of CNTs and formed a dense layer, and the radial density of [BPy][BF<sub>4</sub>] with shorter alkyl chain had better regularity with the increase of the CNTs’ diameter. This is because the alkyl chains tend to adhere to the surface of CNTs, which further indicates that the length of the alkyl chains has a strong influence on the density distribution; the pyridine ring also tends to lie flat on the surface of the CNTs, and the anions are dispersedly embedded between the cations that are aggregated on the surface of the CNTs.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"432 ","pages":"Article 127733"},"PeriodicalIF":5.3,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143931595","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Fast lithium ion mobility in organic carbonates and acetonitrile: insights from ab initio and classical MD simulations 有机碳酸盐和乙腈中的快速锂离子迁移率：从头算和经典MD模拟的见解

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-05-05 DOI: 10.1016/j.molliq.2025.127736

Reman Rana , Musharaf Ali Sheikh , Dilip K. Maity

{"title":"Fast lithium ion mobility in organic carbonates and acetonitrile: insights from ab initio and classical MD simulations","authors":"Reman Rana , Musharaf Ali Sheikh , Dilip K. Maity","doi":"10.1016/j.molliq.2025.127736","DOIUrl":"10.1016/j.molliq.2025.127736","url":null,"abstract":"<div><div>The transport mechanism of Li<sup>+</sup> ion inside the electrolyte plays an important role in influencing the efficiency of lithium ion battery (LIB) before it even reaches to either electrode. The elucidation of solvation structure and dynamic properties like diffusivity, mobility and ionic conductivity can provide an insight about the probable efficiency. In view of that, ab-initio and classical molecular dynamics studies have been performed for simulating the behavior of LiPF<sub>6</sub> salt in organic carbonates, acetonitrile and their mixtures as solvents. The solvation shell structure analysis infers a better solvation of the salt in presence of cyclic carbonates and acetonitrile than linear carbonates both by ab-initio and classical MD studies. The diffusivity reveal significantly fast movement of Li<sup>+</sup> ion through acetonitrile and mix solvents. The electric field effects simulated in classical MD illustrate higher ionic conductivity and mobility of Li<sup>+</sup> ion in acetonitrile than organic carbonates by a huge margin making it to seems like a super solvent. The dynamical studies also revealed fast transporting of Li<sup>+</sup> ion when acetonitrile is present as a co-solvent and as an additive. The trend of the results is in good agreement with the earlier reported works and thus this study stresses on exploring the role of acetonitrile as a solvent and co-solvent towards increasing efficiency of commercial LIBs.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"431 ","pages":"Article 127736"},"PeriodicalIF":5.3,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143918232","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Extraction of boric acid from high-magnesium brine using ionic liquids and alcoholic solvents 离子液体和酒精溶剂萃取高镁盐水中的硼酸

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-05-05 DOI: 10.1016/j.molliq.2025.127729

Yuheng Fan , Jisheng Li , Ping Zhao , Jilong Han , Fayan Zhu

{"title":"Extraction of boric acid from high-magnesium brine using ionic liquids and alcoholic solvents","authors":"Yuheng Fan , Jisheng Li , Ping Zhao , Jilong Han , Fayan Zhu","doi":"10.1016/j.molliq.2025.127729","DOIUrl":"10.1016/j.molliq.2025.127729","url":null,"abstract":"<div><div>This study ultimately identifying isooctanol as the most effective extraction agent when using ethyl chloroacetate as the solubilizing medium. The research examined how factors such as extraction time, brine pH, the volume ratio of organic to aqueous phases (O/A ratio), number of extraction stages, and ionic strength impacted the efficiency of boric acid extraction, and discussed critical parameters in the re-extraction phase. Experimental results indicated that with a composition of 50 % isooctanol and 20 % ethyl chloroacetate, and an O/A ratio of 2, a single extraction from a boric acid solution containing 1.5 mol/L MgCl<sub>2</sub> at pH 5.5 achieved an extraction efficiency of 44 %. By maintaining the organic phase composition and adjusting the O/A ratio to 1 for a single extraction from a boric acid solution with 4 mol/L MgCl<sub>2</sub> at pH 4.16, the extraction efficiency increased to 60 %. Utilizing water as the re-extraction solvent and an O/A ratio of 1.5, the re-extraction rate of boric acid reached 99.6 %. Density Functional Theory (DFT) calculations revealed that the oxygen and hydrogen atoms in boric acid are strong reactive sites, and the hydroxyl groups in isooctanol can interact with these to facilitate extraction. The weak interaction forces between boric acid and isooctanol, primarily hydrogen bonds and van der Waals forces, play a crucial role, with the strength of hydrogen bonds being particularly decisive in the extraction process. The study successfully established an efficient boric acid extraction system and demonstrated its excellent reusability and stability through cyclic extraction experiments.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"432 ","pages":"Article 127729"},"PeriodicalIF":5.3,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143936325","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A comprehensive analysis of the thermo-physical behavior of a novel hybrid nanofluid for energy applications 一种新型混合纳米流体用于能源应用的热物理行为的综合分析

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-05-05 DOI: 10.1016/j.molliq.2025.127699

Gabriela Huminic , Alexandru Vărdaru , Angel Huminic , Florian Dumitrache , Claudiu Fleacă

{"title":"A comprehensive analysis of the thermo-physical behavior of a novel hybrid nanofluid for energy applications","authors":"Gabriela Huminic , Alexandru Vărdaru , Angel Huminic , Florian Dumitrache , Claudiu Fleacă","doi":"10.1016/j.molliq.2025.127699","DOIUrl":"10.1016/j.molliq.2025.127699","url":null,"abstract":"<div><div>This study examines the synthesis, characterization, and thermo-physical properties of hybrid nanofluids containing silver nanoparticles (Ag NPs) and iron-based core–shell nanoparticles (Fe@C), dispersed in both water and a water-ethylene glycol (W + EG) mixture. The hybrid nanofluids were stabilized using carboxymethyl cellulose sodium salt (CMCNa) and prepared at three different weight concentrations: 0.5 %, 0.75 %, and 1 %. The study systematically analyzed several thermo-physical properties, including thermal conductivity, viscosity, density, thermal diffusivity, and thermal effusivity, over a temperature range from 20 °C to 50 °C. The findings indicated that the Ag + Fe@C/water nanofluid exhibited a more significant improvement in thermal conductivity, achieving a maximum enhancement of 9.0 % at the highest concentration. Additionally, the dynamic viscosity of the nanofluids decreased with increasing temperature but increased with higher nanoparticle concentration. Ag + Fe@C/water showed a more considerable decrease in viscosity as temperature rose, with an average relative deviation of 13.58 %, while Ag + Fe@C/W-EG demonstrated a smaller decrease in viscosity (4.16 %), suggesting a more stable fluid behavior at elevated temperatures. Moreover, both density and thermal diffusivity exhibited positive correlations with nanoparticle concentration. Specifically, the Ag + Fe@C/W-EG nanofluid exhibited a higher density increase (ranging from 1.15 % to 1.53 %) compared to Ag + Fe@C/water (ranging from 0.30 % to 0.90 %). For thermal diffusivity at 323 K, Ag + Fe@C/water showed an increase ranging from 17.40 % to 33.40 % depending on concentration, while the Ag + Fe@C/W-EG nanofluid demonstrated even higher thermal diffusivity, ranging from 19.4 % to 33.78 %. Finally, the current results were compared with data available in the literature.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"432 ","pages":"Article 127699"},"PeriodicalIF":5.3,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143922534","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Consensus virtual screening to propose antivirals from Myrtus communis L. against human papillomavirus: Machine learning and docking 桃金娘抗人乳头瘤病毒的共识虚拟筛选：机器学习与对接

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-05-04 DOI: 10.1016/j.molliq.2025.127734

Mina Maddah , Mahdi Pourfath , Angila Ataei-Pirkooh , Roja Rahimi , Nafiseh Hosseini Yekta , Roodabeh Bahramsoltani

{"title":"Consensus virtual screening to propose antivirals from Myrtus communis L. against human papillomavirus: Machine learning and docking","authors":"Mina Maddah , Mahdi Pourfath , Angila Ataei-Pirkooh , Roja Rahimi , Nafiseh Hosseini Yekta , Roodabeh Bahramsoltani","doi":"10.1016/j.molliq.2025.127734","DOIUrl":"10.1016/j.molliq.2025.127734","url":null,"abstract":"<div><div>Computational methods play an increasingly pivotal role in modern drug discovery by accelerating and streamlining compound selection. In this study, a consensus virtual screening strategy integrating machine learning (ML) and molecular docking was employed to identify potential antiviral agents from <em>Myrtus communis</em> L. phytochemicals against human papillomavirus (HPV). HPV, a DNA virus, is a major cause of cervical cancer and genital warts. ML classifiers trained on known HPV inhibitors predicted active myrtle compounds, followed by docking to assess binding affinities with four HPV early proteins across major variants. Five top-scoring phytochemicals-myrtucommulones A, C, and E, semimyrtucommulone, and tellimagrandin II-exhibited consistent activity across both models and showed strong stability in molecular dynamics simulations. Binding free energy analysis via MM/GBSA confirmed favorable protein–ligand interactions. These compounds, with documented antiviral and anticancer properties, are promising candidates for further experimental validation in anti-HPV drug development.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"432 ","pages":"Article 127734"},"PeriodicalIF":5.3,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143936324","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Investigation of [BMIM]FeCl4 ionic liquid as an additive for carbon capture using gas hydrates with seawater [BMIM]FeCl4离子液体作为海水天然气水合物碳捕集添加剂的研究

IF 5.3 2区化学

Journal of Molecular Liquids Pub Date : 2025-05-04 DOI: 10.1016/j.molliq.2025.127728

Angsar Serikkali, Jérôme Douzet, Jean-Michel Herri, Baptiste Bouillot

{"title":"Investigation of [BMIM]FeCl4 ionic liquid as an additive for carbon capture using gas hydrates with seawater","authors":"Angsar Serikkali, Jérôme Douzet, Jean-Michel Herri, Baptiste Bouillot","doi":"10.1016/j.molliq.2025.127728","DOIUrl":"10.1016/j.molliq.2025.127728","url":null,"abstract":"<div><div>Carbon capture through gas hydrate formation represents a highly promising avenue for mitigating greenhouse gas emissions. The unique structure of gas hydrates allows for the efficient trapping of gases like CO<sub>2</sub>, potentially offering a robust solution for carbon sequestration. However, the practical implementation of this technology faces several challenges, primarily related to the kinetics of hydrate formation and the stability of hydrates under varying conditions. The use of promoters has shown potential in overcoming some of these kinetic barriers. A few years ago, iron-based ionic liquids were studied as kinetic promoters for gas hydrates. Since hydrate formation kinetics pose a well-known challenge for developing hydrate-based technologies, this study aims to evaluate the effectiveness of [BMIM]FeCl<sub>4</sub> ionic liquid for carbon capture from seawater. The research is divided into three stages: analyzing the influence of NaCl concentration on the liquid–liquid equilibrium of brine and ionic liquids; examining the thermodynamic equilibrium of CO<sub>2</sub> hydrates in the presence of seawater and ionic liquids; and investigating the kinetics of hydrate formation. The first stage produced a two-phase ternary diagram relevant to expected industrial conditions, and the kinetic constants for gas-to-liquid and liquid-to-hydrate mass transfer were estimated. The results demonstrated a thermodynamic inhibition effect for CO<sub>2</sub> hydrates. However, from a kinetic perspective, no significant improvement was observed. Consequently, [BMIM]FeCl<sub>4</sub> did not prove to be an effective overall promoter.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"432 ","pages":"Article 127728"},"PeriodicalIF":5.3,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143922537","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0